2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide

C17H25N3O — CID 106049567

IUPAC2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
SMILESCC(C)N(C)CCCNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C17H25N3O/c1-14(2)20(3)13-7-12-19-17(21)16-10-5-4-8-15(16)9-6-11-18/h4-5,8,10,14H,7,11-13,18H2,1-3H3,(H,19,21)
InChIKeyCSSUMOCVXVTWBD-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.46
Rot. Bonds6

About 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide (PubChem CID 106049567) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
PubChem CID106049567
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
SMILESCC(C)N(C)CCCNC(=O)c1ccccc1C#CCN
InChIInChI=1S/C17H25N3O/c1-14(2)20(3)13-7-12-19-17(21)16-10-5-4-8-15(16)9-6-11-18/h4-5,8,10,14H,7,11-13,18H2,1-3H3,(H,19,21)
InChIKeyCSSUMOCVXVTWBD-UHFFFAOYSA-N
XLogP1.46
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-2-carboxamide
CID 106049558
2-(4-hydroxybut-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641420
2-(3-aminoprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54922361
2-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82960765
2-amino-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033190
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
3-amino-2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033172
3-fluoro-2-hydrazinyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106040313
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
2-(3-hydroxyprop-1-ynyl)-N-(4-propan-2-yloxybutyl)benzamide
CID 106005836
2-(3-aminoprop-1-ynyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103113288

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide (CID 106049567) is 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide is CC(C)N(C)CCCNC(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide?
The InChIKey is CSSUMOCVXVTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14(2)20(3)13-7-12-19-17(21)16-10-5-4-8-15(16)9-6-11-18/h4-5,8,10,14H,7,11-13,18H2,1-3H3,(H,19,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide has a molecular weight of 287.41 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 106049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).